ID: ALA1813185

Max Phase: Preclinical

Molecular Formula: C26H40O8

Molecular Weight: 480.60

Molecule Type: Small molecule

Representations

Synonyms (1): Xylarenone E
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(O)(CO)CC(C)CC(C)C(C)O)CC[C@@H]1C

Standard InChI:  InChI=1S/C26H40O8/c1-14(9-15(2)18(5)29)11-25(32,13-28)23(31)33-20-8-7-16(3)24(6)19(20)10-21(30)26(17(4)12-27)22(24)34-26/h10,14-16,18,20,22,27-29,32H,4,7-9,11-13H2,1-3,5-6H3/t14?,15?,16-,18?,20+,22+,24+,25?,26-/m0/s1

Standard InChI Key:  SYBSGEKEVRNWDG-DBCRVZMNSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 480.60

Molecular Weight (Monoisotopic): 480.2723

AlogP: 1.69

#Rotatable Bonds: 10

Polar Surface Area: 136.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.62

CX Basic pKa:

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: 2.98

References

1. de Oliveira CM, Silva GH, Regasini LO, Flausino O, López SN, Abissi BM, Berlinck RG, Sette LD, Bonugli-Santos RC, Rodrigues A, Bolzani Vda S, Araujo AR..  (2011)  Xylarenones C-E from an endophytic fungus isolated from Alibertia macrophylla.,  74  (6): [PMID:21510613] [10.1021/np1005983]

Source

Source(1):

• Scientific Literature